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Ho6OsPd3Ru2

Alexandria ALEX

Alex-ID: agm045313193 · Space group: P2/m (#10)

Basic Information

Formula
Ho6OsPd3Ru2
Alex-ID
agm045313193
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
243.76
ų
Cell a
3.4293
Å
Cell b
7.7220
Å
Cell c
9.7297
Å
α angle
71.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6OsPd3Ru2
Ho
6.00 · 50.0%
Os
1.00 · 8.3%
Pd
3.00 · 25.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.6731
eV/atom
Corrected total energy
-80.9077
eV
Raw total energy
-80.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.6065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Ho5Os2 Ho2PdRu HoOs2 HoPd

Computed at

2024-11-13 13:24:24.002874

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045313193).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm045313193
data_agm045313193
_cell_length_a     3.42931
_cell_length_b     7.72197
_cell_length_c     9.72966
_cell_angle_alpha  71.09677
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.75585
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.00000 0.32492 0.41401 1.00000
  Ho2 Ho 0.00000 0.65879 0.08006 1.00000
  Ho3 Ho 0.00000 0.67508 0.58599 1.00000
  Ho4 Ho 0.00000 0.99240 0.74641 1.00000
  Ho5 Ho 0.00000 0.00760 0.25359 1.00000
  Ho6 Ho 0.00000 0.34121 0.91994 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.33340 0.66752 1.00000
  Pd3 Pd 0.50000 0.66660 0.33248 1.00000
  Ru1 Ru 0.50000 0.33412 0.16606 1.00000
  Ru2 Ru 0.50000 0.66588 0.83394 1.00000
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